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IFLAB-ZINC00152170

 MMsINC code: MMs01976658
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C14H11N3O2S/c18-11(10-5-2-1-3-6-10)9-20-14-15-13(16-17-14)12-7-4-8-19-12/h1-8H,9H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -5.95888  SlogP: 3.0397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00305956  Sterimol/B1: 2.37185  Sterimol/B2: 2.37824  Sterimol/B3: 3.3048
  Sterimol/B4: 7.01624  Sterimol/L: 16.4515 
 
 Surface and Volume Properties
  Accessible surface: 522.142  Positive charged surface: 261.88  Negative charged surface: 260.262  Volume: 256
  Hydrophobic surface: 359.591  Hydrophilic surface: 162.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.